3-[1-(2-chlorophenoxy)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole

C23H19ClN4O3S — CID 43884873

IUPAC3-[1-(2-chlorophenoxy)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESCC(Oc1ccccc1Cl)c1nnc(SCc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1
InChIInChI=1S/C23H19ClN4O3S/c1-16(31-21-10-6-5-9-20(21)24)22-25-26-23(27(22)18-7-3-2-4-8-18)32-15-17-11-13-19(14-12-17)28(29)30/h2-14,16H,15H2,1H3
InChIKeyQTIYKKFTKSPIFK-UHFFFAOYSA-N
MW466.95 g/mol
LogP6.26
Rot. Bonds8

About 3-[1-(2-chlorophenoxy)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole

3-[1-(2-chlorophenoxy)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole (PubChem CID 43884873) has the molecular formula C23H19ClN4O3S and a molecular weight of 466.95 g/mol. Its IUPAC name is 3-[1-(2-chlorophenoxy)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(2-chlorophenoxy)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
PubChem CID43884873
Molecular FormulaC23H19ClN4O3S
Molecular Weight466.95 g/mol
Exact Mass466.09
IUPAC Name3-[1-(2-chlorophenoxy)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESCC(Oc1ccccc1Cl)c1nnc(SCc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1
InChIInChI=1S/C23H19ClN4O3S/c1-16(31-21-10-6-5-9-20(21)24)22-25-26-23(27(22)18-7-3-2-4-8-18)32-15-17-11-13-19(14-12-17)28(29)30/h2-14,16H,15H2,1H3
InChIKeyQTIYKKFTKSPIFK-UHFFFAOYSA-N
XLogP6.26
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.95
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[1-(2-chlorophenoxy)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-(2-chlorophenoxy)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 43884737
4-(2-methylpropyl)-3-[(4-nitrophenyl)methylsulfanyl]-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
CID 43866620
3-[1-(2-chlorophenoxy)ethyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19638508
N-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2,6-dimethoxybenzamide
CID 42748656
3-[(4-nitrophenyl)methylsulfanyl]-5-[5-[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pentyl]-4-phenyl-1,2,4-triazole
CID 14661721
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-phenoxyacetamide
CID 42745864
(R)-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-phenylmethanol
CID 7380461
4-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 43884828
N-(3-chloro-2-methylphenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43884885
1-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-3-(2,4-dichlorophenyl)urea
CID 4317911
N-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2,6-dimethoxybenzamide
CID 42748697
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazole
CID 43869385

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chlorophenoxy)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-[1-(2-chlorophenoxy)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole (CID 43884873) is 3-[1-(2-chlorophenoxy)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[1-(2-chlorophenoxy)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[1-(2-chlorophenoxy)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole is CC(Oc1ccccc1Cl)c1nnc(SCc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1.
What is the InChIKey of 3-[1-(2-chlorophenoxy)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
The InChIKey is QTIYKKFTKSPIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O3S/c1-16(31-21-10-6-5-9-20(21)24)22-25-26-23(27(22)18-7-3-2-4-8-18)32-15-17-11-13-19(14-12-17)28(29)30/h2-14,16H,15H2,1H3.
What are the key properties of 3-[1-(2-chlorophenoxy)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
3-[1-(2-chlorophenoxy)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole has a molecular weight of 466.95 g/mol, XLogP of 6.26, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chlorophenoxy)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 43884873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).